CID 13672138

104417-24-5

Structural Information

Molecular Formula
C24H30N6O3
SMILES
CCC1=CC(=O)N(N1C2=CC=C(C=C2)[N+](=O)[O-])CCCN3CCN(CC3)C4=NC=CC(=C4)C
InChI
InChI=1S/C24H30N6O3/c1-3-20-18-24(31)28(29(20)21-5-7-22(8-6-21)30(32)33)12-4-11-26-13-15-27(16-14-26)23-17-19(2)9-10-25-23/h5-10,17-18H,3-4,11-16H2,1-2H3
InChIKey
LOSWLYDMCFLQKV-UHFFFAOYSA-N
Compound name
5-ethyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

450.23795 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.24523 212.5
[M+Na]+ 473.22717 216.7
[M-H]- 449.23067 218.6
[M+NH4]+ 468.27177 214.6
[M+K]+ 489.20111 205.2
[M+H-H2O]+ 433.23521 202.6
[M+HCOO]- 495.23615 226.4
[M+CH3COO]- 509.25180 228.0
[M+Na-2H]- 471.21262 212.4
[M]+ 450.23740 209.5
[M]- 450.23850 209.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe